5-methyl-1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 418237
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1oc(cc1)CSC)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C18H24N4O2S/c1-21-8-5-14-16(20-12-19-14)18(21)6-9-22(10-7-18)17(23)15-4-3-13(24-15)11-25-2/h3-4,12H,5-11H2,1-2H3,(H,19,20)
• InChIKey: DYEQTNXCIYJZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-{5-[(methylthio)methyl]-2-furoyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0138958
• LogD (pH = 7.4): 0.34482324
• Log P: 0.6402238
• 摩尔折射率: 100.6813 cm^3
• 极化性: 37.921455 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.61
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3